methyl 3-pentyliminobutanoate

C10H19NO2 — CID 19796788

IUPACmethyl 3-pentyliminobutanoate
SMILESCCCCC/N=C(\C)CC(=O)OC
InChIInChI=1S/C10H19NO2/c1-4-5-6-7-11-9(2)8-10(12)13-3/h4-8H2,1-3H3/b11-9+
InChIKeyLMKFNFIVUHTOGJ-PKNBQFBNSA-N
MW185.27 g/mol
LogP2.20
Rot. Bonds6

About methyl 3-pentyliminobutanoate

methyl 3-pentyliminobutanoate (PubChem CID 19796788) has the molecular formula C10H19NO2 and a molecular weight of 185.27 g/mol. Its IUPAC name is methyl 3-pentyliminobutanoate.

Molecular Properties

Compound Namemethyl 3-pentyliminobutanoate
PubChem CID19796788
Molecular FormulaC10H19NO2
Molecular Weight185.27 g/mol
Exact Mass185.14
IUPAC Namemethyl 3-pentyliminobutanoate
SMILESCCCCC/N=C(\C)CC(=O)OC
InChIInChI=1S/C10H19NO2/c1-4-5-6-7-11-9(2)8-10(12)13-3/h4-8H2,1-3H3/b11-9+
InChIKeyLMKFNFIVUHTOGJ-PKNBQFBNSA-N
XLogP2.20
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.27
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

Ethyl 3-propan-2-yliminobutanoate
CID 90808573
Methyl 3-methyliminobutanoate
CID 6933507
Pentyl 3-butyliminobutanoate
CID 19796778
Ethyl 3-butyliminobutanoate
CID 19796780
Butyl 3-cyclohexyliminobutanoate
CID 19796781
Propyl 3-butyliminobutanoate
CID 19796782
Ethyl 3-pentyliminobutanoate
CID 19796783
Ethyl 3-cyclohexyliminobutanoate
CID 19796784
Butyl 3-hexyliminobutanoate
CID 19796786
Butyl 3-pentyliminobutanoate
CID 19796789
Methyl 3-butyliminobutanoate
CID 19796790
Butyl 3-butyliminobutanoate
CID 19796792

Frequently Asked Questions

What is the IUPAC name of methyl 3-pentyliminobutanoate?
The IUPAC name of methyl 3-pentyliminobutanoate (CID 19796788) is methyl 3-pentyliminobutanoate.
What is the SMILES notation for methyl 3-pentyliminobutanoate?
The canonical SMILES for methyl 3-pentyliminobutanoate is CCCCC/N=C(\C)CC(=O)OC.
What is the InChIKey of methyl 3-pentyliminobutanoate?
The InChIKey is LMKFNFIVUHTOGJ-PKNBQFBNSA-N. The full InChI is InChI=1S/C10H19NO2/c1-4-5-6-7-11-9(2)8-10(12)13-3/h4-8H2,1-3H3/b11-9+.
What are the key properties of methyl 3-pentyliminobutanoate?
methyl 3-pentyliminobutanoate has a molecular weight of 185.27 g/mol, XLogP of 2.20, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-pentyliminobutanoate is sourced from PubChem (CID 19796788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).